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The real-time fault monitoring and control of the Vacuum Assisted Resin Transfer Moulding (VARTM) production process requires a knowledge of the position of the epoxy flow-front inside the mould. Therefore, a fast and accurate flow-front…
The lineshape of spectroscopic transitions offer windows into the local environment of a system. Here, we present a novel approach for connecting the lineshape of a molecular exciton to finite-temperature lattice vibrations within the…
The finite-temperature transport properties of the spinless interacting fermion model coupled to non-interacting leads are investigated. Employing the unrestricted time-dependent Hartree-Fock (HF) approximation, the transmission probability…
In this paper, we propose a time-marching multi-level Variational Multiscale-Tensor Decomposition (VMS-TD) algorithm to solve the heat equation with a moving heat source model that arises from additive manufacturing. First, we take a…
Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional…
We present here a generalization of the thermal discrete dipole approximation (TDDA) that allows us to describe the near-field radiative heat transfer between finite objects of arbitrary shape that exhibit magneto-optical (MO) activity. We…
This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…
In this chapter we consider different approximations for the one-dimensional one-phase Stefan problem corresponding to the fusion process of a semi-infinite material with a temperature boundary condition at the fixed face and non-linear…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
The saddle-to-scission dynamics of the induced fission process is explored using a microscopic finite-temperature model based on time-dependent nuclear density functional theory (TDDFT), that allows to follow the evolution of local…
Using the theory of diffusion in graphs, we propose a model to study mesoscopic transport through a diffusive quantum dot. The graph consists of three quasi-1D regions: a central region describing the dot, and two identical left- and right-…
We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed…
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under various external perturbations such as laser fields. In this work, we present a novel approach to accelerate real time TDDFT…
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…
This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…
We propose a method for calculating dynamical correlation functions at finite temperature in integrable lattice models of Yang-Baxter type. The method is based on an expansion of the correlation functions as a series over matrix elements of…
A data-driven, model-free framework is introduced for calculating Reduced-Order Models (ROMs) capable of accurately predicting time-mean responses to external forcings, or forcings needed for specified responses, e.g., for control, in fully…
We develop a time-dependent multi-group multidimensional relativistic radiative transfer code, which is required to numerically investigate radiation from relativistic fluids involved in, e.g., gamma-ray bursts and active galactic nuclei.…
The evolve-filter (EF) model is a filter-based numerical stabilization for under-resolved convection-dominated flows. EF is a simple, modular, and effective strategy for both full-order models (FOMs) and reduced-order models (ROMs). It is…
In this paper, based on neural networks, we develop a data-driven model for extremely fast prediction of steady-state heat convection of a hot object with arbitrary complex geometry in a two-dimensional space. According to the governing…